(2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | fa80be60-1019-468e-8526-d40a8e136191 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=C(C=C3)C=CCO)OC)COC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=C(C=C3)/C=C/CO)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C26H32O11/c1-33-18-10-14(6-8-17(18)29)23-16(12-35-26-22(32)21(31)20(30)19(11-28)36-26)15-7-5-13(4-3-9-27)24(34-2)25(15)37-23/h3-8,10,16,19-23,26-32H,9,11-12H2,1-2H3/b4-3+/t16-,19-,20-,21+,22-,23+,26-/m1/s1 |
| InChI Key | JHXUDAQJUQELKX-RMJWCTPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ff8497e0-8679-11ee-b458-475afab26ee9.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.20% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.26% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.47% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.69% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.22% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 89.95% | 89.32% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.73% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.57% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 87.60% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.59% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.51% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.64% | 80.78% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.98% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Verbascum thapsus |
| PubChem | 102034298 |
| LOTUS | LTS0228403 |
| wikiData | Q104400096 |